7-methyl-3-(4-methylpyridine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 767726
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1cnccc1C
• InChI: InChI=1S/C17H24N4O2/c1-13-4-8-18-12-14(13)15(22)21-10-5-17(6-11-21)16(23)19-7-3-9-20(17)2/h4,8,12H,3,5-7,9-11H2,1-2H3,(H,19,23)
• InChIKey: XPLDYNJIOXUMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-(4-methylpyridine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 7-methyl-3-(4-methylpyridine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 7-methyl-3-[(4-methylpyridin-3-yl)carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.858422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6249328
• LogD (pH = 7.4): -0.87700903
• Log P: -0.39490795
• Molar Refractivity: 89.0049 cm^3
• Polarizability: 33.73344 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.79
• LOG S: -2.14
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 1